N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 670330
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SCCN1CCOCC1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C21H31N5O2S/c1-17-3-5-18(6-4-17)7-8-20(27)22-10-9-19-23-24-21(25(19)2)29-16-13-26-11-14-28-15-12-26/h3-6H,7-16H2,1-2H3,(H,22,27)
• InChIKey: YSBLLHRNOLATKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
• 别名: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.468606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2691492
• LogD (pH = 7.4): 1.993521
• Log P: 2.0180502
• 摩尔折射率: 119.9624 cm^3
• 极化性: 45.412796 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10